methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate

C20H20FN3O5S — CID 86655915

IUPACmethyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cc1cn(C[C@@H](CC=O)NS(=O)(=O)c2ccc(F)cc2)c2ncccc12
InChIInChI=1S/C20H20FN3O5S/c1-29-19(26)11-14-12-24(20-18(14)3-2-9-22-20)13-16(8-10-25)23-30(27,28)17-6-4-15(21)5-7-17/h2-7,9-10,12,16,23H,8,11,13H2,1H3/t16-/m1/s1
InChIKeyDJVIKXBUOXGCJG-MRXNPFEDSA-N
MW433.46 g/mol
LogP1.83
Rot. Bonds9

About methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate

methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate (PubChem CID 86655915) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
PubChem CID86655915
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Namemethyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cc1cn(C[C@@H](CC=O)NS(=O)(=O)c2ccc(F)cc2)c2ncccc12
InChIInChI=1S/C20H20FN3O5S/c1-29-19(26)11-14-12-24(20-18(14)3-2-9-22-20)13-16(8-10-25)23-30(27,28)17-6-4-15(21)5-7-17/h2-7,9-10,12,16,23H,8,11,13H2,1H3/t16-/m1/s1
InChIKeyDJVIKXBUOXGCJG-MRXNPFEDSA-N
XLogP1.83
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate with MolForge

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Related Compounds

Qav-680
CID 11508736
2-(1-(3-cyano-4-fluorophenylsulfonyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11494496
2-(2-methyl-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11551917
2-(2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11573475
2-(1-(3,4-difluorophenylsulfonyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11667741
2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
CID 51003549
2-[2-Methyl-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 67219428
2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
CID 53324462
{1-[1-(4-Methanesulfonyl-phenyl)-ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}-acetic acid
CID 11675146
methyl 2-(2-methyl-1-(4-(methylsulfonyl)-2-(trifluoromethyl)benzyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)acetate
CID 67219460
Methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate
CID 135061789
Methyl 2-[8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate
CID 135063129

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate (CID 86655915) is methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate is COC(=O)Cc1cn(C[C@@H](CC=O)NS(=O)(=O)c2ccc(F)cc2)c2ncccc12.
What is the InChIKey of methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The InChIKey is DJVIKXBUOXGCJG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-29-19(26)11-14-12-24(20-18(14)3-2-9-22-20)13-16(8-10-25)23-30(27,28)17-6-4-15(21)5-7-17/h2-7,9-10,12,16,23H,8,11,13H2,1H3/t16-/m1/s1.
What are the key properties of methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate has a molecular weight of 433.46 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate is sourced from PubChem (CID 86655915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).